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CAS Number: 221375-78-6
SMILES : CC(=O)NCCOCCCCN(CL)(C)(C)C
CHEM :
MOL FOR: C11 H25 CL1 N2 O2
MOL WT : 252.79
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -3.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 515.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 219.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.31E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.24E-008 (Modified Grain method)
Subcooled liquid VP: 1.12E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.49E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.82e+005
log Kow used: -3.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 20533 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.06E-020 atm-m3/mole (5.13E-015 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.541E-017 atm-m3/mole (4.601E-012 Pa-m3/mole)
VP: 9.31E-011 mm Hg (source: MPBPVP)
WS: 6.82E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -3.26 (KowWin est)
Log Kaw used: -17.684 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.424
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4900
Biowin2 (Non-Linear Model) : 0.2110
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5777 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6787 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3771
Biowin6 (MITI Non-Linear Model): 0.2528
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5891
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.49E-006 Pa (1.12E-008 mm Hg)
Log Koa (Koawin est ): 14.424
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.01
Octanol/air (Koa) model: 65.2
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.986
Mackay model : 0.994
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 52.9329 E-12 cm3/molecule-sec
Half-Life = 0.202 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.425 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.99 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 23.63 L/kg (MCI method)
Log Koc: 1.374 (MCI method)
Koc : 0.0829 L/kg (Kow method)
Log Koc: -1.081 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.6806 days (HL = 0.002086 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -3.26 (estimated)
Volatilization from Water:
Henry LC: 5.06E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.84E+016 hours (7.665E+014 days)
Half-Life from Model Lake : 2.007E+017 hours (8.362E+015 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.13e-011 4.85 1000
Water 27.7 900 1000
Soil 72.2 1.8e+003 1000
Sediment 0.0839 8.1e+003 0
Persistence Time: 1.3e+003 hr